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RbTlS2

Alexandria ALEX

Alex-ID: agm003138554 · Space group: P2_1/m (#11)

Basic Information

Formula
RbTlS2
Alex-ID
agm003138554
Elements
3
Sites
16
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
574.24
ų
Cell a
21.5884
Å
Cell b
4.8901
Å
Cell c
7.2831
Å
α angle
90.00
°
β angle
131.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTlS2
Tl
4.00 · 25.0%
S
8.00 · 50.0%
Rb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0949
eV/atom
Formation energy
-0.8732
eV/atom
Corrected total energy
-60.3267
eV
Raw total energy
-55.0190
eV

Electronic Structure

Indirect band gap
1.2648
eV
Direct band gap
1.3767
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1369_spg11

Decomposition

RbTlS2

Computed at

2015-10-29 16:19:44

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003138554).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003138554
data_agm003138554
_cell_length_a     21.58841
_cell_length_b     4.89005
_cell_length_c     7.28309
_cell_angle_alpha  90.00000
_cell_angle_beta   131.67972
_cell_angle_gamma  90.00000
_cell_volume       574.24436
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tl1 Tl 0.21788 0.25218 0.00586 1.00000
  Tl2 Tl 0.78212 0.74782 0.99414 1.00000
  Tl3 Tl 0.28212 0.75218 0.49414 1.00000
  Tl4 Tl 0.71788 0.24782 0.50586 1.00000
  S1 S 0.87529 0.24804 0.64337 1.00000
  S2 S 0.12471 0.75196 0.35663 1.00000
  S3 S 0.62471 0.74804 0.85663 1.00000
  S4 S 0.37529 0.25196 0.14337 1.00000
  S5 S 0.13302 0.75199 0.66062 1.00000
  S6 S 0.86698 0.24801 0.33938 1.00000
  S7 S 0.36698 0.25199 0.83938 1.00000
  S8 S 0.63302 0.74801 0.16062 1.00000
  Rb1 Rb 0.49377 0.75170 0.24047 1.00000
  Rb2 Rb 0.50623 0.24830 0.75953 1.00000
  Rb3 Rb 0.00623 0.25170 0.25953 1.00000
  Rb4 Rb 0.99377 0.74830 0.74047 1.00000
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